CID 3870746

868256-18-2

Structural Information

Molecular Formula
C15H12ClNO5S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)CCS(=O)(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C15H12ClNO5S/c16-12-4-6-14(7-5-12)23(21,22)9-8-15(18)11-2-1-3-13(10-11)17(19)20/h1-7,10H,8-9H2
InChIKey
OKMLBKHAHPWTGH-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)sulfonyl-1-(3-nitrophenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.01248 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.01976 175.8
[M+Na]+ 376.00170 182.4
[M-H]- 352.00520 182.6
[M+NH4]+ 371.04630 188.5
[M+K]+ 391.97564 173.2
[M+H-H2O]+ 336.00974 173.7
[M+HCOO]- 398.01068 189.5
[M+CH3COO]- 412.02633 200.6
[M+Na-2H]- 373.98715 180.3
[M]+ 353.01193 179.4
[M]- 353.01303 179.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.